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Melaleucic aicd

CAT: 0013-GTR19228568-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19228568-02Size:2 mg
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Description
Melaleucic aicd
CAS Number
2572-03-4
Smiles
[H][C@]12CCC3[C@@]4 (C) CC[C@H] (O) C (C) (C) C4CC[C@@]3 (C) [C@@]1 (CC[C@]1 (CCC (C21) C (C) =C) C (O) =O) C (O) =O
Molecular Formula
C30H46O5
Molecular Weight
486.693
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(3As,5aS,5bR,9S,11aR,13aR)-9-hydroxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,5a-dicarboxylic acid
CAS Number2572-03-4
PubChem CID45359570
IUPAC Name(3aS,5aS,5bR,9S,11aR,13aR)-9-hydroxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,5a-dicarboxylic acid
Molecular FormulaC30H46O5
Molecular Weight486.7
XLogP6.7
Topological Polar Surface Area94.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count35
Formal Charge0
Complexity954
SMILES
CC(=C)C1CC[C@]2(C1[C@H]3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C(=O)O)C)(C)C)O)C)C(=O)O
InChI
InChI=1S/C30H46O5/c1-17(2)18-9-14-29(24(32)33)15-16-30(25(34)35)19(23(18)29)7-8-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,30)6/h18-23,31H,1,7-16H2,2-6H3,(H,32,33)(H,34,35)/t18?,19-,20?,21?,22+,23?,27+,28-,29+,30-/m1/s1
InChIKey
JWDDEDFQFOCWRN-QXKJUZRNSA-N
Chemical Structure
2D Structure
2D structure of (3As,5aS,5bR,9S,11aR,13aR)-9-hydroxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,5a-dicarboxylic acid
CAS: 2572-03-4
CID: 45359570
Formula: C30H46O5
MW: 486.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight486.7
XLogP36.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass486.33452456
Monoisotopic Mass486.33452456
Topological Polar Surface Area94.8 Ų
Heavy Atom Count35
Formal Charge0
Complexity954
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count4
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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